4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

C26H23ClF3N3O3 — CID 46070414

IUPAC4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H23ClF3N3O3/c1-17-3-12-23(22(15-17)31-24(34)19-6-8-20(27)9-7-19)33-14-2-13-32(25(33)35)16-18-4-10-21(11-5-18)36-26(28,29)30/h3-12,15H,2,13-14,16H2,1H3,(H,31,34)
InChIKeyNXGWGNWLYMOOAS-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.63
Rot. Bonds6

About 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46070414) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID46070414
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H23ClF3N3O3/c1-17-3-12-23(22(15-17)31-24(34)19-6-8-20(27)9-7-19)33-14-2-13-32(25(33)35)16-18-4-10-21(11-5-18)36-26(28,29)30/h3-12,15H,2,13-14,16H2,1H3,(H,31,34)
InChIKeyNXGWGNWLYMOOAS-UHFFFAOYSA-N
XLogP6.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070214
N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide
CID 42868886
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
CID 46070655
3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070442
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3,3-dimethylbutanamide
CID 46070651
2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070456
N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 42868943
4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070963
3,4-dichloro-N-[5-methyl-2-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070237
N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide
CID 46070529
N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 46070683

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 46070414) is 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)c(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is NXGWGNWLYMOOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-17-3-12-23(22(15-17)31-24(34)19-6-8-20(27)9-7-19)33-14-2-13-32(25(33)35)16-18-4-10-21(11-5-18)36-26(28,29)30/h3-12,15H,2,13-14,16H2,1H3,(H,31,34).
What are the key properties of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 517.94 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46070414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).